dimethyl (6R,7aS)-7,7-dimethyl-6-[4-(trifluoromethyl)phenyl]-6,7a-dihydro-1H-indene-2,2-dicarboxylate

C22H23F3O4 — CID 102518208

IUPACdimethyl (6R,7aS)-7,7-dimethyl-6-[4-(trifluoromethyl)phenyl]-6,7a-dihydro-1H-indene-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C=C2C=C[C@@H](c3ccc(C(F)(F)F)cc3)C(C)(C)[C@@H]2C1
InChIInChI=1S/C22H23F3O4/c1-20(2)16(13-5-8-15(9-6-13)22(23,24)25)10-7-14-11-21(12-17(14)20,18(26)28-3)19(27)29-4/h5-11,16-17H,12H2,1-4H3/t16-,17+/m0/s1
InChIKeyJAIAPTYIVACFQN-DLBZAZTESA-N
MW408.42 g/mol
LogP4.66
Rot. Bonds3

About dimethyl (6R,7aS)-7,7-dimethyl-6-[4-(trifluoromethyl)phenyl]-6,7a-dihydro-1H-indene-2,2-dicarboxylate

dimethyl (6R,7aS)-7,7-dimethyl-6-[4-(trifluoromethyl)phenyl]-6,7a-dihydro-1H-indene-2,2-dicarboxylate (PubChem CID 102518208) has the molecular formula C22H23F3O4 and a molecular weight of 408.42 g/mol. Its IUPAC name is dimethyl (6R,7aS)-7,7-dimethyl-6-[4-(trifluoromethyl)phenyl]-6,7a-dihydro-1H-indene-2,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (6R,7aS)-7,7-dimethyl-6-[4-(trifluoromethyl)phenyl]-6,7a-dihydro-1H-indene-2,2-dicarboxylate
PubChem CID102518208
Molecular FormulaC22H23F3O4
Molecular Weight408.42 g/mol
Exact Mass408.15
IUPAC Namedimethyl (6R,7aS)-7,7-dimethyl-6-[4-(trifluoromethyl)phenyl]-6,7a-dihydro-1H-indene-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C=C2C=C[C@@H](c3ccc(C(F)(F)F)cc3)C(C)(C)[C@@H]2C1
InChIInChI=1S/C22H23F3O4/c1-20(2)16(13-5-8-15(9-6-13)22(23,24)25)10-7-14-11-21(12-17(14)20,18(26)28-3)19(27)29-4/h5-11,16-17H,12H2,1-4H3/t16-,17+/m0/s1
InChIKeyJAIAPTYIVACFQN-DLBZAZTESA-N
XLogP4.66
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.42
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze dimethyl (6R,7aS)-7,7-dimethyl-6-[4-(trifluoromethyl)phenyl]-6,7a-dihydro-1H-indene-2,2-dicarboxylate with MolForge

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Related Compounds

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Diethyl [2-(2,4-difluorophenyl) prop-2-en-1-yl]malonate
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(5-(Methoxycarbonyl)-5-methyl-2-(4-methylphenyl)-1-cyclohexen-1-yl)acetic acid
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Dimethyl 2-[1-[4-(trifluoromethyl)phenyl]prop-2-enyl]propanedioate
CID 11392911
Ethyl 3-[4-[3-[4-(3-ethoxy-3-oxopropyl)phenyl]-1,1,1,4,4,4-hexafluorobutan-2-yl]phenyl]propanoate
CID 134949375
Diethyl 2-[3-(trifluoromethyl)phenyl]propanedioate
CID 2782661
dimethyl 2-[(1R)-1-(3-fluorophenyl)prop-2-enyl]propanedioate
CID 9943252
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Diethyl 2-(difluoromethyl)-2-phenylpropanedioate
CID 12935706

Frequently Asked Questions

What is the IUPAC name of dimethyl (6R,7aS)-7,7-dimethyl-6-[4-(trifluoromethyl)phenyl]-6,7a-dihydro-1H-indene-2,2-dicarboxylate?
The IUPAC name of dimethyl (6R,7aS)-7,7-dimethyl-6-[4-(trifluoromethyl)phenyl]-6,7a-dihydro-1H-indene-2,2-dicarboxylate (CID 102518208) is dimethyl (6R,7aS)-7,7-dimethyl-6-[4-(trifluoromethyl)phenyl]-6,7a-dihydro-1H-indene-2,2-dicarboxylate.
What is the SMILES notation for dimethyl (6R,7aS)-7,7-dimethyl-6-[4-(trifluoromethyl)phenyl]-6,7a-dihydro-1H-indene-2,2-dicarboxylate?
The canonical SMILES for dimethyl (6R,7aS)-7,7-dimethyl-6-[4-(trifluoromethyl)phenyl]-6,7a-dihydro-1H-indene-2,2-dicarboxylate is COC(=O)C1(C(=O)OC)C=C2C=C[C@@H](c3ccc(C(F)(F)F)cc3)C(C)(C)[C@@H]2C1.
What is the InChIKey of dimethyl (6R,7aS)-7,7-dimethyl-6-[4-(trifluoromethyl)phenyl]-6,7a-dihydro-1H-indene-2,2-dicarboxylate?
The InChIKey is JAIAPTYIVACFQN-DLBZAZTESA-N. The full InChI is InChI=1S/C22H23F3O4/c1-20(2)16(13-5-8-15(9-6-13)22(23,24)25)10-7-14-11-21(12-17(14)20,18(26)28-3)19(27)29-4/h5-11,16-17H,12H2,1-4H3/t16-,17+/m0/s1.
What are the key properties of dimethyl (6R,7aS)-7,7-dimethyl-6-[4-(trifluoromethyl)phenyl]-6,7a-dihydro-1H-indene-2,2-dicarboxylate?
dimethyl (6R,7aS)-7,7-dimethyl-6-[4-(trifluoromethyl)phenyl]-6,7a-dihydro-1H-indene-2,2-dicarboxylate has a molecular weight of 408.42 g/mol, XLogP of 4.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (6R,7aS)-7,7-dimethyl-6-[4-(trifluoromethyl)phenyl]-6,7a-dihydro-1H-indene-2,2-dicarboxylate is sourced from PubChem (CID 102518208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).